3-methyl-2-(pyrrolidin-1-yl)butan-1-amine

• ChemBase ID: 254078
• Molecular Formular: C9H20N2
• Molecular Mass: 156.2685
• Monoisotopic Mass: 156.16264865
• SMILES: N1(C(C(C)C)CN)CCCC1
• Canonical SMILES: NCC(N1CCCC1)C(C)C
• InChI: InChI=1S/C9H20N2/c1-8(2)9(7-10)11-5-3-4-6-11/h8-9H,3-7,10H2,1-2H3
• InChIKey: ITOYOTJXYAOWBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-(pyrrolidin-1-yl)butan-1-amine
• IUPAC Traditional name: 3-methyl-2-(pyrrolidin-1-yl)butan-1-amine
• Synonyms: 3-methyl-2-(1-pyrrolidinyl)-1-butanamine; 3-methyl-2-pyrrolidin-1-ylbutan-1-amine

Database IDs

• MDL Number: MFCD09259717
• PubChem SID: 164309988
• PubChem CID: 43176112

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.869599
• LogD (pH = 7.4): -1.9162312
• Log P: 1.1030533
• Molar Refractivity: 48.8933 cm^3
• Polarizability: 19.657892 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.561

Product Information

• Purity: 95%